11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole

C20H23N3O2 — CID 142767071

IUPAC11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole
SMILESCOc1ccc(OCCN2C3=NCCCCN3c3ccccc32)cc1
InChIInChI=1S/C20H23N3O2/c1-24-16-8-10-17(11-9-16)25-15-14-23-19-7-3-2-6-18(19)22-13-5-4-12-21-20(22)23/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyIVQJHKGDKLTFTB-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.55
Rot. Bonds5

About 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole

11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole (PubChem CID 142767071) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole.

Molecular Properties

Compound Name11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole
PubChem CID142767071
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole
SMILESCOc1ccc(OCCN2C3=NCCCCN3c3ccccc32)cc1
InChIInChI=1S/C20H23N3O2/c1-24-16-8-10-17(11-9-16)25-15-14-23-19-7-3-2-6-18(19)22-13-5-4-12-21-20(22)23/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyIVQJHKGDKLTFTB-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole?
The IUPAC name of 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole (CID 142767071) is 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole.
What is the SMILES notation for 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole?
The canonical SMILES for 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole is COc1ccc(OCCN2C3=NCCCCN3c3ccccc32)cc1.
What is the InChIKey of 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole?
The InChIKey is IVQJHKGDKLTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-24-16-8-10-17(11-9-16)25-15-14-23-19-7-3-2-6-18(19)22-13-5-4-12-21-20(22)23/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole?
11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole has a molecular weight of 337.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]benzimidazole is sourced from PubChem (CID 142767071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).